MMsINC Database Search


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MMsINC code: MMs01590159

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)\C=C\c1ncccc1)c1ccc(OCC)cc1

InChI:

InChI=1/C21H20N2O3S/c1-2-26-20-11-13-21(14-12-20)27(24,25)23-19-8-5-6-17(16-19)9-10-18-7-3-4-15-22-18/h3-16,23H,2H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3072 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -4.56637	SlogP: 4.4515	Reactive groups: 0

Topological Properties
Globularity: 0.124592	Sterimol/B1: 2.02228	Sterimol/B2: 4.18438	Sterimol/B3: 4.84912
Sterimol/B4: 10.2761	Sterimol/L: 16.2519

Surface and Volume Properties
Accessible surface: 660.146	Positive charged surface: 387.334	Negative charged surface: 272.812	Volume: 358.875
Hydrophobic surface: 535.511	Hydrophilic surface: 124.635

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.